Chemoinformaics analysis of Flavanthrin
Molecular Weight | 248.234 | nRot | 1 |
Heavy Atom Molecular Weight | 236.138 | nRig | 16 |
Exact Molecular Weight | 248.068 | nRing | 3 |
Solubility: LogS | -2.803 | nHRing | 2 |
Solubility: LogP | 1.854 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 30 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 18 | No. of Aromatic Carbocycles | 1 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 12 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 13 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 9 |
No. of Oxygen atom | 5 | No. of Arom Bond | 10 |
nHA | 5 | APOL | 33.7215 |
nHD | 1 | BPOL | 18.1145 |
QED | 0.782 |
Synth | 3.554 |
Natural Product Likeliness | 2.039 |
NR-PPAR-gamma | 0.074 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.016 |
HIA | 0.009 |
CACO-2 | -4.828 |
MDCK | 0.0000255 |
BBB | 0.781 |
PPB | 0.7685 |
VDSS | 0.817 |
FU | 0.217364 |
CYP1A2-inh | 0.839 |
CYP1A2-sub | 0.913 |
CYP2c19-inh | 0.16 |
CYP2c19-sub | 0.667 |
CYP2c9-inh | 0.109 |
CYP2c9-sub | 0.837 |
CYP2d6-inh | 0.366 |
CYP2d6-sub | 0.634 |
CYP3a4-inh | 0.118 |
CYP3a4-sub | 0.255 |
CL | 9.37 |
T12 | 0.452 |
hERG | 0.016 |
Ames | 0.046 |
ROA | 0.208 |
SkinSen | 0.068 |
Carcinogencity | 0.533 |
EI | 0.106 |
Respiratory | 0.257 |
NR-Aromatase | 0.031 |
Antiviral | Yes |
Prediction | 0.760812 |